高等学校化学学报 ›› 2016, Vol. 37 ›› Issue (8): 1468.doi: 10.7503/cjcu20160307

• 物理化学 • 上一篇    下一篇

从头算和ABEEMσπ/MM对(CH3OH)n(n=3~12)和[Na(CH3OH)n]+(n=3~6)体系的研究

于泳博, 刘翠, 宫利东()   

  1. 辽宁师范大学化学化工学院, 大连 116029
  • 收稿日期:2016-05-03 出版日期:2016-07-19 发布日期:2016-07-19
  • 作者简介:

    联系人简介: 宫利东, 男, 博士, 教授, 主要从事理论与计算化学研究. E-mail: gongjw@lnnu.edu.cn

  • 基金资助:
    国家自然科学基金(批准号: 21133005)、 辽宁省高等学校优秀人才支持计划项目(批准号: LJQ2013111)和辽宁省教育厅一般项目(批准号: L2014426)资助

Studies of (CH3OH)n(n=3—12) and [Na(CH3OH)n]+(n=3—6)via ab initio and ABEEMσπ/MM

YU Yongbo, LIU Cui, GONG Lidong*()   

  1. School of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian 116029, China
  • Received:2016-05-03 Online:2016-07-19 Published:2016-07-19
  • Contact: GONG Lidong E-mail:gongjw@lnnu.edu.cn
  • Supported by:
    Supported by the National Natural Science Foundation of China(No.21133005), the Liaoning Excellent Talents in University(LNET) of China(No.LJQ2013111) and the Foundation of Liaoning Province Education Administration of China(No.L2014426)

摘要:

采用从头算方法(ab initio)和原子-键电负性均衡浮动电荷分子力场方法(ABEEMσπ/MM), 对甲醇团簇(CH3OH)n(n=3~12)和[Na(CH3OH)n]+(n=3~6)体系的结构、 电荷分布和结合能进行研究. 依据从头算结果构建上述体系的ABEEMσπ/MM浮动电荷势能函数, 并确定相关参数. 结果表明, ABEEMσπ/MM所获得的结构和结合能等均优于OPLS/AA力场, 并与从头算结果相符, 其中键长的平均绝对偏差(AAD)小于0.004 nm, 键长、 键角和结合能的相对均方根偏差(RRMSD)分别小于3.8%, 1.7%和6.8%; 电荷分布与从头算结果的线性相关系数均大于0.99.

关键词: 从头算, 原子-键电负性均衡浮动电荷分子力场方法, 甲醇, 钠离子, 分子间相互作用

Abstract:

The stable structures, charge distributions and binding energies of cyclic methanol cluster(CH3OH)n(n=3—12) and [Na(CH3OH)n]+(n=3—6) were studied via ab initio and the atom bond electronegativity equalization fluctuating charge force field(ABEEMσπ/MM). Based on the ab initio results, the ABEEMσπ/MM fluctuating charge potential function were constructed and the related parameters were determined for the above systems. The results show that the structures, binding energies and other properties from ABEEMσπ/MM are in consistent with the ab initio calculation, and better than the OPLS/AA force field. The average absolute deviation(AAD) of bond length is less than 0.004 nm, and the relative root mean square deviations(RRMSDs) of bond length, bond angle and binding energy are less than 3.8%, 1.7% and 6.8%, respectively. The linear correlation coefficients of the charge distributions of ABEEMσπ/MM and ab initio calculation are all above 0.99.

Key words: Ab initio, ABEEMσπ, /MM, Methanol, Sodium ion, Molecular interaction

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